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19972023
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations · 50.4k across the 93 of their papers we have counts for

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Showing 2010 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2010

The isotope-effect in the phase transition of KDP: New insights from ab initio path-integral simulations

Varadharajan Srinivasan, Roberto Car, Daniel Sebastiani

We investigate the quantum-mechanical localization of protonated and deterated isotopes in the symmetric low-barrier hydrogen-bonds of potassium dihydrogen phosphate (KDP) crystals…